1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-5-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-3H-1,2,4-triazol-2-ium;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]benzonitrile;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one

C142H146ClF19N31O3S+ — CID 161356682

IUPAC1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-5-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-3H-1,2,4-triazol-2-ium;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]benzonitrile;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one
SMILESC=C(c1ccccc1Cl)[C@](Cn1cncn1)(c1ccc(F)cc1F)C(C)C.CC(C)C(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.CC(C)[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)c1ccc(-c2ccnn2C)cc1.CC(C)[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)c1nc(-c2ccc(C#N)cc2)cs1.CC(C)[C@](Cn1cncn1)(C[N+]1=NC(/C=C/c2ccc(OCC(F)(F)C(C)(F)F)cc2)=NC1)c1ccc(F)cc1F.CC(F)C(F)(F)COc1ccc(-n2cnn([C@H](C)[C@](Cn3cncn3)(c3ccc(F)cc3F)C(C)C)c2=O)cc1
InChIInChI=1S/C28H29F6N6O.C27H29F5N6O2.C25H23F2N5S.C25H27F2N5.C21H20ClF2N3.C16H18F2N6/c1-19(2)27(13-39-17-35-16-37-39,23-10-7-21(29)12-24(23)30)14-40-18-36-25(38-40)11-6-20-4-8-22(9-5-20)41-15-28(33,34)26(3,31)32;1-17(2)26(12-36-15-33-14-34-36,23-10-5-20(29)11-24(23)30)19(4)38-25(39)37(16-35-38)21-6-8-22(9-7-21)40-13-27(31,32)18(3)28;1-16(2)25(13-32-15-29-14-30-32,21-9-8-20(26)10-22(21)27)17(3)24-31-23(12-33-24)19-6-4-18(11-28)5-7-19;1-17(2)25(14-32-16-28-15-30-32,22-10-9-21(26)13-23(22)27)18(3)19-5-7-20(8-6-19)24-11-12-29-31(24)4;1-14(2)21(11-27-13-25-12-26-27,18-9-8-16(23)10-20(18)24)15(3)17-6-4-5-7-19(17)22;1-12(2)16(6-23-10-19-8-21-23,7-24-11-20-9-22-24)14-4-3-13(17)5-15(14)18/h4-12,16-17,19H,13-15,18H2,1-3H3;5-11,14-19H,12-13H2,1-4H3;4-10,12,14-17H,13H2,1-3H3;5-13,15-18H,14H2,1-4H3;4-10,12-14H,3,11H2,1-2H3;3-5,8-12H,6-7H2,1-2H3/q+1;;;;;/b11-6+;;;;;/t27-;18?,19-,26-;17-,25+;18-,25+;21-;/m01001./s1
InChIKeyNLRKHSVDVPJHLH-LJBQUBLTSA-N
MW2763.43 g/mol
LogP30.76
Rot. Bonds49

About 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-5-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-3H-1,2,4-triazol-2-ium;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]benzonitrile;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one

1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-5-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-3H-1,2,4-triazol-2-ium;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]benzonitrile;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one (PubChem CID 161356682) has the molecular formula C142H146ClF19N31O3S+ and a molecular weight of 2763.43 g/mol. Its IUPAC name is 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-5-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-3H-1,2,4-triazol-2-ium;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]benzonitrile;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-5-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-3H-1,2,4-triazol-2-ium;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]benzonitrile;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one
PubChem CID161356682
Molecular FormulaC142H146ClF19N31O3S+
Molecular Weight2763.43 g/mol
Exact Mass2761.13
IUPAC Name1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-5-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-3H-1,2,4-triazol-2-ium;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]benzonitrile;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one
SMILESC=C(c1ccccc1Cl)[C@](Cn1cncn1)(c1ccc(F)cc1F)C(C)C.CC(C)C(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.CC(C)[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)c1ccc(-c2ccnn2C)cc1.CC(C)[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)c1nc(-c2ccc(C#N)cc2)cs1.CC(C)[C@](Cn1cncn1)(C[N+]1=NC(/C=C/c2ccc(OCC(F)(F)C(C)(F)F)cc2)=NC1)c1ccc(F)cc1F.CC(F)C(F)(F)COc1ccc(-n2cnn([C@H](C)[C@](Cn3cncn3)(c3ccc(F)cc3F)C(C)C)c2=O)cc1
InChIInChI=1S/C28H29F6N6O.C27H29F5N6O2.C25H23F2N5S.C25H27F2N5.C21H20ClF2N3.C16H18F2N6/c1-19(2)27(13-39-17-35-16-37-39,23-10-7-21(29)12-24(23)30)14-40-18-36-25(38-40)11-6-20-4-8-22(9-5-20)41-15-28(33,34)26(3,31)32;1-17(2)26(12-36-15-33-14-34-36,23-10-5-20(29)11-24(23)30)19(4)38-25(39)37(16-35-38)21-6-8-22(9-7-21)40-13-27(31,32)18(3)28;1-16(2)25(13-32-15-29-14-30-32,21-9-8-20(26)10-22(21)27)17(3)24-31-23(12-33-24)19-6-4-18(11-28)5-7-19;1-17(2)25(14-32-16-28-15-30-32,22-10-9-21(26)13-23(22)27)18(3)19-5-7-20(8-6-19)24-11-12-29-31(24)4;1-14(2)21(11-27-13-25-12-26-27,18-9-8-16(23)10-20(18)24)15(3)17-6-4-5-7-19(17)22;1-12(2)16(6-23-10-19-8-21-23,7-24-11-20-9-22-24)14-4-3-13(17)5-15(14)18/h4-12,16-17,19H,13-15,18H2,1-3H3;5-11,14-19H,12-13H2,1-4H3;4-10,12,14-17H,13H2,1-3H3;5-13,15-18H,14H2,1-4H3;4-10,12-14H,3,11H2,1-2H3;3-5,8-12H,6-7H2,1-2H3/q+1;;;;;/b11-6+;;;;;/t27-;18?,19-,26-;17-,25+;18-,25+;21-;/m01001./s1
InChIKeyNLRKHSVDVPJHLH-LJBQUBLTSA-N
XLogP30.76
TPSA355.48 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds49
Heavy Atoms197
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002763.43
LogP ≤ 530.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-5-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-3H-1,2,4-triazol-2-ium;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]benzonitrile;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-5-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-3H-1,2,4-triazol-2-ium;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]benzonitrile;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-5-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-3H-1,2,4-triazol-2-ium;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]benzonitrile;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one (CID 161356682) is 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-5-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-3H-1,2,4-triazol-2-ium;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]benzonitrile;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-5-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-3H-1,2,4-triazol-2-ium;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]benzonitrile;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-5-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-3H-1,2,4-triazol-2-ium;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]benzonitrile;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one is C=C(c1ccccc1Cl)[C@](Cn1cncn1)(c1ccc(F)cc1F)C(C)C.CC(C)C(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.CC(C)[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)c1ccc(-c2ccnn2C)cc1.CC(C)[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)c1nc(-c2ccc(C#N)cc2)cs1.CC(C)[C@](Cn1cncn1)(C[N+]1=NC(/C=C/c2ccc(OCC(F)(F)C(C)(F)F)cc2)=NC1)c1ccc(F)cc1F.CC(F)C(F)(F)COc1ccc(-n2cnn([C@H](C)[C@](Cn3cncn3)(c3ccc(F)cc3F)C(C)C)c2=O)cc1.
What is the InChIKey of 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-5-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-3H-1,2,4-triazol-2-ium;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]benzonitrile;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one?
The InChIKey is NLRKHSVDVPJHLH-LJBQUBLTSA-N. The full InChI is InChI=1S/C28H29F6N6O.C27H29F5N6O2.C25H23F2N5S.C25H27F2N5.C21H20ClF2N3.C16H18F2N6/c1-19(2)27(13-39-17-35-16-37-39,23-10-7-21(29)12-24(23)30)14-40-18-36-25(38-40)11-6-20-4-8-22(9-5-20)41-15-28(33,34)26(3,31)32;1-17(2)26(12-36-15-33-14-34-36,23-10-5-20(29)11-24(23)30)19(4)38-25(39)37(16-35-38)21-6-8-22(9-7-21)40-13-27(31,32)18(3)28;1-16(2)25(13-32-15-29-14-30-32,21-9-8-20(26)10-22(21)27)17(3)24-31-23(12-33-24)19-6-4-18(11-28)5-7-19;1-17(2)25(14-32-16-28-15-30-32,22-10-9-21(26)13-23(22)27)18(3)19-5-7-20(8-6-19)24-11-12-29-31(24)4;1-14(2)21(11-27-13-25-12-26-27,18-9-8-16(23)10-20(18)24)15(3)17-6-4-5-7-19(17)22;1-12(2)16(6-23-10-19-8-21-23,7-24-11-20-9-22-24)14-4-3-13(17)5-15(14)18/h4-12,16-17,19H,13-15,18H2,1-3H3;5-11,14-19H,12-13H2,1-4H3;4-10,12,14-17H,13H2,1-3H3;5-13,15-18H,14H2,1-4H3;4-10,12-14H,3,11H2,1-2H3;3-5,8-12H,6-7H2,1-2H3/q+1;;;;;/b11-6+;;;;;/t27-;18?,19-,26-;17-,25+;18-,25+;21-;/m01001./s1.
What are the key properties of 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-5-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-3H-1,2,4-triazol-2-ium;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]benzonitrile;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one?
1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-5-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-3H-1,2,4-triazol-2-ium;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]benzonitrile;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one has a molecular weight of 2763.43 g/mol, XLogP of 30.76, 49 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-5-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-3H-1,2,4-triazol-2-ium;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]benzonitrile;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 161356682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).